Project ID: plumID:21.036
Name: Modelling the structure and interactions of intrinsically disordered peptides with multiple-replica, metadynamics-based sampling methods and force-field combinations
Keywords: Bias Exchange Metadynamics, PTWTE-metaD
PLUMED version: 2.5.2
Contributor: Matteo Salvalaglio
Submitted on: 02 Sep 2021
Publication: L. Li, T. Casalini, P. Arosio, M. Salvalaglio, Modeling the Structure and Interactions of Intrinsically Disordered Peptides with Multiple Replica, Metadynamics-Based Sampling Methods and Force-Field Combinations. Journal of Chemical Theory and Computation. 18, 1915–1928 (2022)
PLUMED input files
Last tested: 22 Jun 2022, 17:31:13
Project description and instructions
Input files for BEMD and PTWTE-metaD simulations. Simulations were performed with GROMACS, example .mdp files provided in the archive.
[v1] 02 Sep 2021: original submission
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